CID 42607660

Schembl28199910

Structural Information

Molecular Formula
C17H14O4
SMILES
C1[C@@H]\2[C@@H](C=CC(=O)/C2=C(/C=C/C3=CC=CC=C3)\O)OC1=O
InChI
InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m1/s1
InChIKey
PTLQMLWEJRHXDU-MOZFJGCWSA-N
Compound name
(3aS,4Z,7aR)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

282.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.096476 163.1
[M+Na]+ 305.078418 169.8
[M-H]- 281.081924 169.7
[M+NH4]+ 300.123023 179.5
[M+K]+ 321.052358 165.7
[M+H-H2O]+ 265.086460 156.9
[M+HCOO]- 327.087401 180.8
[M+CH3COO]- 341.103051 195.5
[M+Na-2H]- 303.063866 164.3
[M]+ 282.08865142 160.6
[M]- 282.08974858 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe